6-(trifluoromethyl)-1H-benzimidazole-4-thiol

C8H5F3N2S — CID 131218195

IUPAC6-(trifluoromethyl)-1H-benzimidazole-4-thiol
SMILESFC(F)(F)c1cc(S)c2nc[nH]c2c1
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)4-1-5-7(6(14)2-4)13-3-12-5/h1-3,14H,(H,12,13)
InChIKeyGIVKSFMTPIPJAL-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.87
Rot. Bonds

About 6-(trifluoromethyl)-1H-benzimidazole-4-thiol

6-(trifluoromethyl)-1H-benzimidazole-4-thiol (PubChem CID 131218195) has the molecular formula C8H5F3N2S and a molecular weight of 218.20 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1H-benzimidazole-4-thiol.

Molecular Properties

Compound Name6-(trifluoromethyl)-1H-benzimidazole-4-thiol
PubChem CID131218195
Molecular FormulaC8H5F3N2S
Molecular Weight218.20 g/mol
Exact Mass218.01
IUPAC Name6-(trifluoromethyl)-1H-benzimidazole-4-thiol
SMILESFC(F)(F)c1cc(S)c2nc[nH]c2c1
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)4-1-5-7(6(14)2-4)13-3-12-5/h1-3,14H,(H,12,13)
InChIKeyGIVKSFMTPIPJAL-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-1H-benzimidazole-4-thiol?
The IUPAC name of 6-(trifluoromethyl)-1H-benzimidazole-4-thiol (CID 131218195) is 6-(trifluoromethyl)-1H-benzimidazole-4-thiol.
What is the SMILES notation for 6-(trifluoromethyl)-1H-benzimidazole-4-thiol?
The canonical SMILES for 6-(trifluoromethyl)-1H-benzimidazole-4-thiol is FC(F)(F)c1cc(S)c2nc[nH]c2c1.
What is the InChIKey of 6-(trifluoromethyl)-1H-benzimidazole-4-thiol?
The InChIKey is GIVKSFMTPIPJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-5-7(6(14)2-4)13-3-12-5/h1-3,14H,(H,12,13).
What are the key properties of 6-(trifluoromethyl)-1H-benzimidazole-4-thiol?
6-(trifluoromethyl)-1H-benzimidazole-4-thiol has a molecular weight of 218.20 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1H-benzimidazole-4-thiol is sourced from PubChem (CID 131218195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).